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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL180302
CHEMBL180302
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C31H51N11O6

Additional synonyms for CHEMBL180302 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES NC(=N)NCCC[C@H](NC(=O)OCc1ccccc1)C(=O)NCCCC[C@@H]2NC(=O)[C@H ...
Download SMILES
Standard InChI InChI=1S/C31H51N11O6/c32-29(33)38-18-8-14-22(42-31(47)48-20- ...
Download InChI
Standard InChI Key JXUVCTUDBUXEQU-HJOGWXRNSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL180302

Compound Bioactivity Summary

Compound Assay Summary

Compound Target Summary

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
673.8 673.4024 -0.64 22 278.53 BASE


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
8 11 2 17 13 3


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
11.11 13.54 -2.02 -5.02 1 48 0.04

Structural Alerts

There are 9 structural alerts for CHEMBL180302. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:JXUVCTUDBUXEQU-HJOGWXRNSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL180302



BindingDB 50162761
PubChem 11262416
PubChem: Thomson Pharma 16347846
ZINC ZINC000028339128

UniChem REST Service Call:
https://www.ebi.ac.uk/unichem/rest/verbose_inchikey/JXUVCTUDBUXEQU-HJOGWXRNSA-N spacer
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